N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide

C39H50N8O4 — CID 69015609

About N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide

N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide (PubChem CID 69015609) has the molecular formula C39H50N8O4 and a molecular weight of 694.88 g/mol. Its IUPAC name is N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide.

Molecular Properties

• Compound Name: N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide
• PubChem CID: 69015609
• Molecular Formula: C39H50N8O4
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.40
• IUPAC Name: N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CC(=O)NCc1ccc(OC)c(-c2cccc(CN3C[C@@H]4CC3CN4)c2)c1
• InChI: InChI=1S/C39H50N8O4/c1-4-34-32(38(44-28-11-13-51-14-12-28)33-22-43-47(5-2)39(33)45-34)21-42-37(49)18-36(48)41-19-25-9-10-35(50-3)31(16-25)27-8-6-7-26(15-27)23-46-24-29-17-30(46)20-40-29/h6-10,15-16,22,28-30,40H,4-5,11-14,17-21,23-24H2,1-3H3,(H,41,48)(H,42,49)(H,44,45)/t29-,30?/m0/s1
• InChIKey: BIROYDXFGLBFLA-UFXYQILXSA-N
• XLogP: 4.15
• TPSA: 134.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide?

The IUPAC name of N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide (CID 69015609) is N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide.

What is the SMILES notation for N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide?

The canonical SMILES for N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CC(=O)NCc1ccc(OC)c(-c2cccc(CN3C[C@@H]4CC3CN4)c2)c1.

What is the InChIKey of N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide?

The InChIKey is BIROYDXFGLBFLA-UFXYQILXSA-N. The full InChI is InChI=1S/C39H50N8O4/c1-4-34-32(38(44-28-11-13-51-14-12-28)33-22-43-47(5-2)39(33)45-34)21-42-37(49)18-36(48)41-19-25-9-10-35(50-3)31(16-25)27-8-6-7-26(15-27)23-46-24-29-17-30(46)20-40-29/h6-10,15-16,22,28-30,40H,4-5,11-14,17-21,23-24H2,1-3H3,(H,41,48)(H,42,49)(H,44,45)/t29-,30?/m0/s1.

What are the key properties of N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide?

N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide has a molecular weight of 694.88 g/mol, XLogP of 4.15, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide is sourced from PubChem (CID 69015609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).